PC-Compounds ::= { { id { id cid 441773 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 9, 11, 29, 13, 30, 19, 22, 17, 31, 21, 32, 9, 12, 13, 10, 11, 14, 15, 16, 12, 23, 18, 17, 24, 19, 25, 20, 26, 18, 27, 21, 21, 28, 33, 34, 35 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 7106, 10, -4 }, { -5672, 10, -4 }, { 45266, 10, -4 }, { -44904, 10, -4 }, { 51633, 10, -4 }, { -55966, 10, -4 }, { 26047, 10, -4 }, { -903, 10, -4 }, { 20915, 10, -4 }, { -15414, 10, -4 }, { 3564, 10, -4 }, { 16736, 10, -4 }, { 39837, 10, -4 }, { 29503, 10, -4 }, { -23432, 10, -4 }, { -20874, 10, -4 }, { 43248, 10, -4 }, { 48409, 10, -4 }, { -3709, 10, -3 }, { -34533, 10, -4 }, { -42642, 10, -4 }, { -50833, 10, -4 }, { 20309, 10, -4 }, { 25351, 10, -4 }, { -19117, 10, -4 }, { -1463, 10, -3 }, { 59134, 10, -4 }, { -38727, 10, -4 }, { -14628, 10, -4 }, { 39476, 10, -4 }, { 46369, 10, -4 }, { -58009, 10, -4 }, { -57422, 10, -4 }, { -43099, 10, -4 }, { -56791, 10, -4 } }, y { { -8454, 10, -4 }, { 26215, 10, -4 }, { 2155, 10, -3 }, { -5072, 10, -4 }, { -25509, 10, -4 }, { -8193, 10, -4 }, { 7026, 10, -4 }, { 174, 10, -3 }, { -5985, 10, -4 }, { -87, 10, -3 }, { 16031, 10, -4 }, { 1819, 10, -3 }, { 904, 10, -3 }, { -16907, 10, -4 }, { -1745, 10, -4 }, { -2426, 10, -4 }, { -14861, 10, -4 }, { -1904, 10, -4 }, { -4208, 10, -4 }, { -489, 10, -3 }, { -5782, 10, -4 }, { 7014, 10, -4 }, { 28407, 10, -4 }, { -26948, 10, -4 }, { -536, 10, -4 }, { -1752, 10, -4 }, { -335, 10, -4 }, { -6095, 10, -4 }, { 22545, 10, -4 }, { 27714, 10, -4 }, { -33688, 10, -4 }, { -8988, 10, -4 }, { 11303, 10, -4 }, { 14244, 10, -4 }, { 4679, 10, -4 } }, z { { -1092, 10, -4 }, { -2935, 10, -4 }, { 849, 10, -4 }, { 17115, 10, -4 }, { 3677, 10, -4 }, { -8185, 10, -4 }, { -132, 10, -4 }, { -2481, 10, -4 }, { 67, 10, -4 }, { -3949, 10, -4 }, { -2416, 10, -4 }, { -1317, 10, -4 }, { 965, 10, -4 }, { 1346, 10, -4 }, { 7375, 10, -4 }, { -1664, 10, -3 }, { 2432, 10, -4 }, { 2235, 10, -4 }, { 5991, 10, -4 }, { -18023, 10, -4 }, { -6709, 10, -4 }, { 21827, 10, -4 }, { -911, 10, -4 }, { 1466, 10, -4 }, { 17281, 10, -4 }, { -25507, 10, -4 }, { 3086, 10, -4 }, { -27977, 10, -4 }, { -3445, 10, -4 }, { -3893, 10, -4 }, { 3628, 10, -4 }, { -17661, 10, -4 }, { 1421, 10, -3 }, { 24609, 10, -4 }, { 30693, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006BDAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805779, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40627, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10912923 1 17989205975170209907", "11370993 144 18260277347542570843", "11552529 35 18054231200596849499", "11796584 16 16732695039135547138", "12107183 9 17555749711141526987", "12236239 1 17917428757066726999", "12422481 6 17916032252339185533", "12553582 1 18412262826938842830", "12596602 18 17275384330673487034", "12616971 3 18273497853547985026", "12670546 56 17775000219511641289", "12760667 363 18263359205362742050", "13140716 1 17978505666112669072", "13544653 18 18333731307988202948", "13760787 5 18412824694291369756", "14251732 14 14563111229060832251", "14294032 229 16558204735480552657", "14386348 63 17748823038224551159", "14739800 52 16485830592908374440", "14790565 3 17759532453510812500", "15196674 1 18410005507844496236", "15475509 84 17986682476090020768", "15788980 27 18409444774004217007", "17844677 252 18334575724270534124", "17980427 23 17060622213847420145", "1813 80 18341623589768061076", "18785283 64 17461171120863698924", "19078846 21 17346881156363918632", "193927 3 18261395482233262594", "200 152 18341321236754643191", "20645477 70 18334846217459038806", "20739085 24 18338531771666100100", "21033648 29 17896021261178832397", "21065198 48 18059859484506734857", "21065201 7 16153696596904926590", "21267235 1 18411700963849738606", "212916 134 15913332364404711455", "23175994 123 18040714775296478893", "23557571 272 16878211000714365708", "23559900 14 16877662361729266966", "239999 70 17603584149676428618", "2871803 45 18114175307574563858", "312423 11 18337117761485141164", "3411729 13 15768347587464821384", "341906 21 15769783437564886379", "345986 75 18129655297353673850", "34797466 226 16443351983039226638", "474 4 17841421832920691448", "5104073 3 18202565094222890963", "5281201 14 17822006502136193324", "542803 24 17632300102721073027", "573450 72 17275383218260944271", "7064713 232 17275098414521367422", "7495541 125 16515687792199983108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1212, 10, -2 }, { 198, 10, -2 }, { 134, 10, -2 }, { 192, 10, -2 }, { 52, 10, -2 }, { -2, 10, -1 }, { -354, 10, -2 }, { -291, 10, -2 }, { -274, 10, -2 }, { -3, 10, -2 }, { 274, 10, -2 }, { -5, 10, -2 }, { -104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 924283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.87", "10 0.09", "11 0.09", "12 -0.18", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.36", "5 -0.53", "6 -0.53", "7 0.03", "8 0.85", "9 0.92" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 11 12 rings", "6 10 15 16 19 20 21 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 183 } } }